Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
8-2006
Journal or Book Title
Journal of Physical Chemistry A
Volume
110
Issue
34
First Page
10267
Last Page
10273
DOI
10.1021/jp060607n
Abstract
The formation process of methanol−water mixtures, (MeOH/H2O)n, n = 2, 3,..., 8 is studied at the molecular level using the general effective fragment potential (EFP2) method and second-order perturbation theory (MP2). Extensive Monte Carlo/simulated annealing global optimizations were used to locate global minimum structures for each n, for both homo and hetero clusters. Mixing at the microscopic level was investigated, and some general conclusions about the microsolvation behavior of these mixtures are presented. For all of these clusters, incomplete mixing is observed at the molecular level. Low-energy (MeOH/H2O)n clusters retain much of their initial structure in the global minima of the mixed clusters.
Copyright Owner
American Chemical Society
Copyright Date
2006
Language
en
File Format
application/pdf
Recommended Citation
Adamovic, Ivana and Gordon, Mark S., "Methanol−Water Mixtures: A Microsolvation Study Using the Effective Fragment Potential Method" (2006). Chemistry Publications. 478.
https://lib.dr.iastate.edu/chem_pubs/478
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 110 (2006): doi:10.1021/jp060607n. Copyright 2006 American Chemical Society.